[4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid

C23H26F3N3O3 — CID 167896798

IUPAC[4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCC1CCN(Cc2cc(-c3ccc4ccccc4c3)on2)CC1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O.C2HF3O2/c1-15-8-9-24(13-19(15)12-22)14-20-11-21(25-23-20)18-7-6-16-4-2-3-5-17(16)10-18;3-2(4,5)1(6)7/h2-7,10-11,15,19H,8-9,12-14,22H2,1H3;(H,6,7)
InChIKeyHQXXJSPHSGVUEC-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.54
Rot. Bonds4

About [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid

[4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 167896798) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID167896798
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name[4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCC1CCN(Cc2cc(-c3ccc4ccccc4c3)on2)CC1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O.C2HF3O2/c1-15-8-9-24(13-19(15)12-22)14-20-11-21(25-23-20)18-7-6-16-4-2-3-5-17(16)10-18;3-2(4,5)1(6)7/h2-7,10-11,15,19H,8-9,12-14,22H2,1H3;(H,6,7)
InChIKeyHQXXJSPHSGVUEC-UHFFFAOYSA-N
XLogP4.54
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid (CID 167896798) is [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid is CC1CCN(Cc2cc(-c3ccc4ccccc4c3)on2)CC1CN.O=C(O)C(F)(F)F.
What is the InChIKey of [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is HQXXJSPHSGVUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.C2HF3O2/c1-15-8-9-24(13-19(15)12-22)14-20-11-21(25-23-20)18-7-6-16-4-2-3-5-17(16)10-18;3-2(4,5)1(6)7/h2-7,10-11,15,19H,8-9,12-14,22H2,1H3;(H,6,7).
What are the key properties of [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
[4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 449.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-3-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167896798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).